REMARK Name = BDB019194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.470 0.050 0.090 0.00 0.00 +0.064 A ATOM 2 C LIG 1 4.464 0.372 1.053 0.00 0.00 -0.009 A ATOM 3 C LIG 1 4.729 1.105 2.328 0.00 0.00 +0.047 C ATOM 4 C LIG 1 3.184 -0.078 0.657 0.00 0.00 +0.097 A ATOM 5 C LIG 1 2.988 -0.786 -0.604 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.662 -1.074 -0.676 0.00 0.00 +0.049 A ATOM 7 C LIG 1 0.629 -1.716 -1.503 0.00 0.00 +0.076 C ATOM 8 C LIG 1 -0.663 -1.576 -0.633 0.00 0.00 +0.089 C ATOM 9 N LIG 1 -1.727 -0.809 -1.289 0.00 0.00 -0.279 NA ATOM 10 C LIG 1 -2.355 0.055 -0.268 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -3.201 1.167 -0.838 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -4.506 1.050 -0.352 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -5.509 1.930 -0.697 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -5.171 2.965 -1.569 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.865 3.099 -2.073 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.379 4.099 -2.041 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -4.610 -0.047 0.491 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -5.447 -0.342 0.973 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.866 2.191 -1.709 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -1.126 0.528 0.547 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -3.393 -0.707 0.621 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -3.197 -1.697 1.310 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -0.280 -0.749 0.634 0.00 0.00 +0.135 C ATOM 24 N LIG 1 1.139 -0.548 0.455 0.00 0.00 -0.262 N ATOM 25 C LIG 1 3.942 -1.112 -1.552 0.00 0.00 +0.012 A ATOM 26 N LIG 1 1.994 0.031 1.293 0.00 0.00 -0.170 NA ATOM 27 C LIG 1 5.210 -0.654 -1.146 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 -1.413 1.252 1.853 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -1.454 2.657 1.858 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.229 3.320 0.712 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.728 3.375 3.023 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.785 5.096 3.000 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.967 2.699 4.215 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.933 1.305 4.234 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.660 0.588 3.064 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 1 36 ATOM 36 C LIG 1 6.875 0.476 0.347 0.00 0.00 +0.339 C ATOM 37 O LIG 1 7.197 1.538 0.853 0.00 0.00 -0.245 OA BRANCH 36 39 ATOM 38 C LIG 1 9.098 -0.218 0.195 0.00 0.00 +0.280 C ATOM 39 O LIG 1 7.721 -0.513 -0.040 0.00 0.00 -0.464 OA ENDBRANCH 36 39 ENDBRANCH 1 36 BRANCH 9 40 ATOM 40 C LIG 1 -2.535 -1.494 -2.284 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -3.160 -2.790 -1.866 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.624 -3.761 -2.925 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.447 -4.107 -2.060 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 5